![CAS 931359-26-1 tert-Butyl2-(4-chlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-ene-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/931359-26-1.gif)
CAS RN: 931359-26-1
tert-Butyl2-(4-chlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251202 | 500mg / 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS931359-26-1
- Purity/Analytical Methods: >99.0%
931359-26-1 / tert-butyl 3-(4-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
Basic Information
CAS
931359-26-1
Multi CAS
No
Molecular Formula
C18H22CLN3O3
Molecular Weight
363.800000
Exact Mass
363.134969
InChI
InChI=1S/C18H22ClN3O3/c1-17(2,3)25-16(24)22-10-8-18(9-11-22)20-14(15(23)21-18)12-4-6-13(19)7-5-12/h4-7H,8-11H2,1-3H3,(H,21,23)
InChIKey
JFWQIYABICLKML-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95.9
TPSA
71
LogP / Solubility
WLOGP
2.99
MLOGP
2.65
XLogP3
2.7
Consensus LogP
2.78
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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